Nanomechanics of antimonene allotropes under tensile loading

Abstract

Monolayer antimonene has drawn the attention of research communities due to its promising physical properties. However, mechanical properties of antimonene is remained largely unexplored. In this work, we investigate the...

Mechanical characteristics and failure behavior of puckered and buckled allotropes of antimonene nanotubes: a molecular dynamics study

“…During the tensile deformation process at each different strain rate, atomic stresses within the SbNT specimens were computed based on the atomic virial stress theory utilizing eqn (2). 79 where σ ij , N , and m α are the overall stress tensor over the volume defined by V , the total number of the atoms, and the mass of atom α within the domain, respectively. F αβ j represents the force exerted by atom β on atom α along the direction j , which can take values of x , y , and z .…”

“…Thus, the mechanical characteristics of antimonene have been the topic of numerous studies, especially in recent years. [74][75][76][77][78][79] As an example, using DFT, Jafari et al 74 examined the effect of the external electric field on the elastic and plastic properties of the antimonene nanosheet under three different loading scenarios including longitudinal and transverse uniaxial loading and biaxial loading. In another study, the effects of adsorbed H, F, Cl, and Br atoms on the mechanical properties of the antimonene nanosheet were investigated by Aghdasi and Ansari using DFT calculations.…”

“…The remarkable accuracy of the approach used in their study was demonstrated by a comparison of Young's modulus obtained by DFT. Through an MD-based study, Akash et al 79 examined the mechanical characteristics and fracture mechanisms of b-antimonene and a-antimonene, which are the two stable phases of monolayer antimonene. The authors evaluated the effects of temperature, strain rate, fracture length, and defect concentrations on the structural characteristics of the nanosheet.…”

Role of tilt grain boundaries on the structural integrity of WSe2 monolayers

“…The structure's (virial) stress-strain behaviour is obtained by deforming the simulation box perpendicular to the GB direction in the NPT ensemble with an engineering strain rate of 10 9 s À1 compatible with other MD studies. 48,49 As a result, the length of the simulation box along the GB was changed due to Poisson's effect.…”